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Public Types | Public Member Functions | Protected Member Functions | Private Attributes | List of all members
protocols::optimize_weights::OptEPositionData Class Referenceabstract

#include <OptEData.hh>

Inheritance diagram for protocols::optimize_weights::OptEPositionData:
Inheritance graph
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Public Types

typedef core::Real Real
 
typedef core::Size Size
 
typedef
core::optimization::Multivec 
Multivec
 
typedef core::scoring::EnergyMap EnergyMap
 
typedef core::scoring::ScoreTypes ScoreTypes
 

Public Member Functions

 OptEPositionData ()
 
 ~OptEPositionData () override
 
virtual Real get_score (Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, core::Size const num_energy_dofs, int const num_ref_dofs, int const num_total_dofs, EnergyMap const &fixed_terms, ScoreTypes const &score_list, ScoreTypes const &fixed_score_list) const =0
 
virtual void print_score (std::ostream &ostr, Multivec const &component_weights, Multivec const &vars, Multivec &dE_dvars, core::Size const num_energy_dofs, int const num_ref_dofs, int const num_total_dofs, EnergyMap const &fixed_terms, ScoreTypes const &score_list, ScoreTypes const &fixed_score_list) const =0
 
virtual void range (ScoreTypes const &free_score_list, ScoreTypes const &fixed_score_list, EnergyMap &lower_bound, EnergyMap &upper_bound) const =0
 Return the upper and lower bound on the unweighted components at this position if they are larger (or smaller) than the unweighted values already in the two input EnergyMaps. More...
 
virtual core::Size size () const =0
 
virtual OptEPositionDataType type () const =0
 
virtual void write_to_file (std::ofstream &outfile) const =0
 
virtual void read_from_file (std::ifstream &infile)=0
 
virtual void write_to_binary_file (std::ofstream &outfile) const =0
 
virtual void read_from_binary_file (std::ifstream &infile)=0
 
virtual core::Size memory_use () const =0
 
void tag (std::string const &tag_in)
 
std::string const & tag () const
 

Protected Member Functions

void update_range (SingleStructureDataCOP structure, ScoreTypes const &free_score_list, ScoreTypes const &fixed_score_list, EnergyMap &lower_bound, EnergyMap &upper_bound) const
 Helper function for range(); updates lower/upper_bound as needed so that score_list scores from structure are included in the range. More...
 

Private Attributes

std::string tag_
 

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::optimize_weights::OptEPositionData::OptEPositionData ( )
default
protocols::optimize_weights::OptEPositionData::~OptEPositionData ( )
overridedefault

Member Function Documentation

virtual Real protocols::optimize_weights::OptEPositionData::get_score ( Multivec const &  component_weights,
Multivec const &  vars,
Multivec dE_dvars,
core::Size const  num_energy_dofs,
int const  num_ref_dofs,
int const  num_total_dofs,
EnergyMap const &  fixed_terms,
ScoreTypes const &  score_list,
ScoreTypes const &  fixed_score_list 
) const
pure virtual
virtual core::Size protocols::optimize_weights::OptEPositionData::memory_use ( ) const
pure virtual
virtual void protocols::optimize_weights::OptEPositionData::print_score ( std::ostream &  ostr,
Multivec const &  component_weights,
Multivec const &  vars,
Multivec dE_dvars,
core::Size const  num_energy_dofs,
int const  num_ref_dofs,
int const  num_total_dofs,
EnergyMap const &  fixed_terms,
ScoreTypes const &  score_list,
ScoreTypes const &  fixed_score_list 
) const
pure virtual
virtual void protocols::optimize_weights::OptEPositionData::range ( ScoreTypes const &  free_score_list,
ScoreTypes const &  fixed_score_list,
EnergyMap lower_bound,
EnergyMap upper_bound 
) const
pure virtual
virtual void protocols::optimize_weights::OptEPositionData::read_from_binary_file ( std::ifstream &  infile)
pure virtual
virtual void protocols::optimize_weights::OptEPositionData::read_from_file ( std::ifstream &  infile)
pure virtual
virtual core::Size protocols::optimize_weights::OptEPositionData::size ( ) const
pure virtual
void protocols::optimize_weights::OptEPositionData::tag ( std::string const &  tag_in)
std::string const & protocols::optimize_weights::OptEPositionData::tag ( ) const
virtual OptEPositionDataType protocols::optimize_weights::OptEPositionData::type ( ) const
pure virtual
void protocols::optimize_weights::OptEPositionData::update_range ( SingleStructureDataCOP  structure,
ScoreTypes const &  free_score_list,
ScoreTypes const &  fixed_score_list,
EnergyMap lower_bound,
EnergyMap upper_bound 
) const
protected

Helper function for range(); updates lower/upper_bound as needed so that score_list scores from structure are included in the range.

Referenced by protocols::optimize_weights::DDGBindOptEData::range(), protocols::optimize_weights::DGBindOptEData::range(), protocols::optimize_weights::PNatStructureOptEData::range(), and protocols::optimize_weights::DDGMutationOptEData::range().

virtual void protocols::optimize_weights::OptEPositionData::write_to_binary_file ( std::ofstream &  outfile) const
pure virtual
virtual void protocols::optimize_weights::OptEPositionData::write_to_file ( std::ofstream &  outfile) const
pure virtual

Member Data Documentation

std::string protocols::optimize_weights::OptEPositionData::tag_
private

The documentation for this class was generated from the following files: